Ethyl 18-bromooctadec-17-ene-5,7,15-triynoate
| Internal ID | b666a0f6-694f-47f4-b9e4-4357e0b14227 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | ethyl 18-bromooctadec-17-en-5,7,15-triynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25BrO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h17,19H,2-5,7,9,11,14,16,18H2,1H3 |
| InChI Key | RQDVGKQXVLWXLM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H25BrO2 |
| Molecular Weight | 377.30 g/mol |
| Exact Mass | 376.10379 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| Ethyl 18-bromooctadec-17-ene-5,7,15-triynoate |
| DTXSID60769888 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5210 | 52.10% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4394 | 43.94% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7691 | 76.91% |
| P-glycoprotein inhibitior | - | 0.7627 | 76.27% |
| P-glycoprotein substrate | - | 0.9277 | 92.77% |
| CYP3A4 substrate | + | 0.5610 | 56.10% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8442 | 84.42% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.8543 | 85.43% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | + | 0.5852 | 58.52% |
| CYP2C8 inhibition | - | 0.6031 | 60.31% |
| CYP inhibitory promiscuity | - | 0.6548 | 65.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5917 | 59.17% |
| Carcinogenicity (trinary) | Non-required | 0.4828 | 48.28% |
| Eye corrosion | + | 0.9494 | 94.94% |
| Eye irritation | - | 0.6621 | 66.21% |
| Skin irritation | + | 0.6030 | 60.30% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6635 | 66.35% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6165 | 61.65% |
| skin sensitisation | + | 0.7602 | 76.02% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.8098 | 80.98% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5498 | 54.98% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | + | 0.6931 | 69.31% |
| Androgen receptor binding | - | 0.8090 | 80.90% |
| Thyroid receptor binding | + | 0.6396 | 63.96% |
| Glucocorticoid receptor binding | - | 0.4921 | 49.21% |
| Aromatase binding | - | 0.6239 | 62.39% |
| PPAR gamma | - | 0.5202 | 52.02% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6970 | 69.70% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.63% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.41% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.26% | 96.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.84% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.76% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.87% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.96% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71343262 |
| LOTUS | LTS0169669 |
| wikiData | Q82729294 |